butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate

C19H25N3O4S — CID 9298406

IUPACbutyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-2-3-11-26-17(24)13-15-18(25)20-9-10-22(15)19(27)21-16(23)12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3,(H,20,25)(H,21,23,27)/t15-/m1/s1
InChIKeyBHUDUPSDCLLMPG-OAHLLOKOSA-N
MW391.49 g/mol
LogP1.16
Rot. Bonds7

About butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate

butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate (PubChem CID 9298406) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
PubChem CID9298406
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Namebutyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-2-3-11-26-17(24)13-15-18(25)20-9-10-22(15)19(27)21-16(23)12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3,(H,20,25)(H,21,23,27)/t15-/m1/s1
InChIKeyBHUDUPSDCLLMPG-OAHLLOKOSA-N
XLogP1.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923389
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426988
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933348
2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094107

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate (CID 9298406) is butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate is CCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)Cc1ccccc1.
What is the InChIKey of butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is BHUDUPSDCLLMPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-3-11-26-17(24)13-15-18(25)20-9-10-22(15)19(27)21-16(23)12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3,(H,20,25)(H,21,23,27)/t15-/m1/s1.
What are the key properties of butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate?
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 391.49 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 9298406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).